Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_624960_bgbmin.cif
# energy = 0.022834
#FD = 21.45 T-atoms/1000 Angstroms^3

_cell_length_a           9.7541
_cell_length_b           11.7495
_cell_length_c           6.8609
_cell_angle_alpha        30.9575
_cell_angle_beta         151.7622
_cell_angle_gamma        144.1316
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19009 0.00005 0.43550
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.24637 0.24307 0.26275
O O_12_2 0.00479 0.80332 0.63404
O O_12_3 0.49640 0.06275 1.13354
Si Si2 0.31016 0.25167 0.56490
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.022834

_iza_sc_FrameworkDensity = 21.454279

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 9.754121202 11.749513531 6.860895038 0.540311005 2.648750228 2.515571499 0.190092551 0.000046351 0.435503255 0.310160459 0.251666850 0.564900013 0.246372156 0.243066871 0.262746612 0.004792796 0.803323830 0.634040708 0.496396362 0.062752080 1.133536389 0.022834222
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 10 1
# 0 20 1
# 1 22 1

Viewer

2_2_624960 Dupes Run TOTOPOL

CIF file